Abstract
The insertion reactions of the germylenoid H2GeClMgCl with RH (R = F, OH, NH2) have been studied by using the DFT B3LYP and QCISD methods. The geometries of the stationary points on the potential energy surfaces of the reactions were optimized at the B3LYP/6-311+G(d, p) level of theory. The calculated results indicate that all the mechanisms of the three insertion reactions are identical to each other. The QCISD/6-311++G(d, p)//B3LYP/6-311+G(d, p) calculated potential energy barriers for the three insertion reactions of R = F, OH, and NH2 are 164.62, 193.30, and 200.73 kJ mol−1, and the reaction energies for the three reactions are −57.46, −35.65, and −22.22 kJ mol−1, respectively. Under the same situation, the insertion reactions should occur easily in the following order H-F > H-OH > H-NH2. In THF solvent the insertion reactions get more difficult than in gas phase.
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Li, WZ., Pei, YW., Cheng, JB. et al. Theoretical study on the insertion reactions of the germylenoid H2GeClMgCl with RH (R = F, OH, NH2). Russ. J. Phys. Chem. 86, 1969–1973 (2012). https://doi.org/10.1134/S0036024412130225
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DOI: https://doi.org/10.1134/S0036024412130225